ACCESSION: MSBNK-Athens_Univ-AU284301
RECORD_TITLE: Hexadecyltrimethylammonium; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2843

CH$NAME: Hexadecyltrimethylammonium
CH$NAME: Cetrimonium
CH$NAME: hexadecyl(trimethyl)azanium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₄₂N⁺
CH$EXACT_MASS: 284.3317253
CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
CH$LINK: CAS 57-09-0
CH$LINK: CHEBI 39561
CH$LINK: KEGG D07664
CH$LINK: PUBCHEM CID:2681
CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2580
CH$LINK: COMPTOX DTXSID3047978

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.857 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 304.2997
MS$FOCUSED_ION: PRECURSOR_M/Z 285.339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0090000000-fa077ce00182d0197c06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  284.3309 C19H42N+ 1 284.3312 -0.87
  285.3342 C18[13]CH42N+ 1 285.3351 -2.95
  286.3377 C17[13]C2H42N+ 1 286.3384 -2.47
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  284.3309 801944 999
  285.3342 129772 161
  286.3377 13792 17
//